Fluctuating hydrodynamics of multi-species reactive mixtures

Amit Kumar Bhattacharjee, Kaushik Balakrishnan, Alejandro L. Garcia, John B. Bell, Aleksandar Donev

Research output: Contribution to journalArticle

Abstract

We formulate and study computationally the fluctuating compressible Navier-Stokes equations for reactive multi-species fluid mixtures. We contrast two different expressions for the covariance of the stochastic chemical production rate in the Langevin formulation of stochastic chemistry, and compare both of them to predictions of the chemical master equation for homogeneous well-mixed systems close to and far from thermodynamic equilibrium. We develop a numerical scheme for inhomogeneous reactive flows, based on our previous methods for non-reactive mixtures [Balakrishnan, Phys. Rev. E 89, 013017 (2014)]. We study the suppression of non-equilibrium long-ranged correlations of concentration fluctuations by chemical reactions, as well as the enhancement of pattern formation by spontaneous fluctuations. Good agreement with available theory demonstrates that the formulation is robust and a useful tool in the study of fluctuations in reactive multi-species fluids. At the same time, several problems with Langevin formulations of stochastic chemistry are identified, suggesting that future work should examine combining Langevin and master equation descriptions of hydrodynamic and chemical fluctuations.

Original languageEnglish (US)
Article number224107
JournalJournal of Chemical Physics
Volume142
Issue number22
DOIs
StatePublished - Jun 14 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Bhattacharjee, A. K., Balakrishnan, K., Garcia, A. L., Bell, J. B., & Donev, A. (2015). Fluctuating hydrodynamics of multi-species reactive mixtures. Journal of Chemical Physics, 142(22), [224107]. https://doi.org/10.1063/1.4922308